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Intrinsic defects and the influences on electrical transport properties in quaternary diamond-like compounds:Cd_(2)Cu_(3)In_(3)Te_(8)as an example

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Journal of Materiomics 2022年第6期8卷 1222-1229页

作者： Jianxin Zhang Zhou Zhang Lili xi jinyang xi Jiong Yang Materials Genome Institute Shanghai UniversityShanghai200444China Zhejiang Laboratory HangzhouZhejiang311100China

Over the years,the fact that the quaternary diamond-like thermoelectric materials show much lower carrier mobilities than ternary compounds remains *** this work,by adopting first-principles defect chemistry and electrical transport calculations,the fundamental origin of the difference on carrier mobility between quaternary and ternary diamond-like compounds is addressed,exemplified by Cd_(2)Cu_(3)In_(3)Te_(8).The results of defect chemistry show that the main intrinsic defects in quaternary compound Cd_(2)Cu_(3)In_(3)Te_(8) are substitutional defects,i.e.,CdIn and CdCu,differing from the copper vacancy defect in ternary Cu-based compound such as CuInTe_(2).The low defect formation energies in Cd_(2)Cu_(3)In_(3)Te_(8) result in high defect concentrations,which is caused by the similar atomic radii and electronegativities between CdeIn and *** calculations show that the low-energy defects are mainly located around the valence band maximum in Cd_(2)Cu_(3)In_(3)Te_(8).The electrical transport calculations,considering both the acoustic phonon scattering and ionized impurity scattering,demonstrate that mainly due to the higher concentration of the ionized defects,the mobility of the quaternary Cd_(2)Cu_(3)In_(3)Te_(8) is much lower than that of ternary *** work sheds light on the intrinsic defects in quaternary diamond-like compounds and their influence on charge transport.

关键词： Intrinsic defect Quaternary diamond-like compound Mobility Ionized impurity scattering

Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings

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Journal of Materiomics 2021年第2期7卷 310-319页

作者： Jincheng Ding Changdong Liu Lili xi jinyang xi Jiong Yang Materials Genome Institute Shanghai University99 Shangda RoadShanghai200444China School of Physics and Electronic Science East China Normal UniversityShanghai200241China

Electron-phonon coupling(EPC)is a key factor for thermoelectric properties of *** this paper,the thermoelectric properties of zinc-blende chalcogenides(p-type)ZnS and ZnSe have been studied through full evaluation of EPC from first-principles,including the influences on both electrical and thermal *** find that the polar longitudinal optical phonon scattering is the dominant mechanism for electrical *** to the triple degeneracy near the valence band maximum,the inter-band scattering also has detrimental contributions to the electrical *** phonon transport,it shows that the lattice thermal conductivity can be reduced by the electron-phonon scattering significantly at high carrier concentrations(e.g.,at 300 K with 10^(21) cm^(3) of hole,the reduction is-24.9%for ZnS and-28.4%for ZnSe,respectively).Finally,the p-type thermoelectric figure of merit(ZT)of two systems have been obtained,which are 0.129 for ZnS and 0.141 for ZnSe,at 700 K with their respective optimal hole *** work provides a complete and in-depth study of thermoelectric properties in chalcogenides ZnX from the role of *** results suggest EPC plays an important role on the thermoelectric properties and thus full evaluation of EPC is necessary especially for polar materials.

关键词： Thermoelectricity Electron-phonon coupling Electrical transport Phonon transport Chalcogenides

Decomposition of Al_(13) promoted by salicylic acid under acidic condition: Mechanism study by differential mass spectrometry method and DFT calculation

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Journal of Environmental Sciences 2023年第4期126卷 423-433页

作者： Guangyu An Ye Yue Lian Yang Hailu Demissie Ruyuan Jiao jinyang xi Dongsheng Wang State Key Laboratory of Environmental Aquatic Chemistry Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China Faculty Water Conservancy and Hydropower Engineering North China Electric Power UniversityBeijing 10220China Department of Chemistry Arba Minch UniversityArba Minch 021Ethiopia Yangtze River Delta Branch Research Center for Eco-Environmental SciencesChinese Academy of SciencesZhejiang 322000China Materials Genome Institute Shanghai UniversityShanghai 200444China College of Environmental and Resource Science Zhejiang UniversityHangzhou 310058China

Decomposition of the polycation Al_(13)O_(4)(OH)_(2)4(H_(2)O)_(12)^(7+)(Al_(13)) promoted by ligand is a vital subject to advance our understanding of natural and artificial occurrence and evolution of aluminum ions,especially in the case of acidic condition that dissolved Al^(3+)species can be released from the Al-bearing ***,the microscopic pathway of synchronous proton-promoted and ligand-promoted decomposition process for Al_(13)is still in the status of ***,we applied differential mass spectrometry method and DFT calculation to study the initial detailed process of Al_(13)decomposition under the presence of proton and salicylic acid (H_(2)Sal).Mass results showed that the mononuclear Al^(3+)-H_(2)Sal complexes dominated the resulting Al species,whereas the monodentate complex Al_(13)HSal6+was not observed in the *** difference of decomposition levels between the ligand/Al ratio 0.2 and 0.5 cases revealed that proton and ligand performed synergistic effect in initial Al_(13)decomposition process,and the proton transfer determined the ring closure *** ring closure reaction is the prerequisite for the collapse of Al_(13)structure and detachment of the mononuclear *** calculations reveal that hydrogen bond plays an important role in inducing the formation of chelated complex accompanying proton *** of protons at the bridging OH^(-)can elongate and weaken the critical bond between targeted Al^(3+)and μ4-O_(2)-resulting from delocalization of electron pairs in the oxygen *** results demonstrate the detailed mechanism of Al_(13)composition promoted by ligand and proton,and provide significant understanding for further application and control of Al_(13).

关键词： Al_(13) Differential mass spectrometry Density functional calculation Complex Ring closure Decomposition

High-throughput deformation potential and electrical transport calculations

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npj Computational Materials 2023年第1期9卷 378-385页

作者： Yeqing Jin xiangdong Wang Mingjia Yao Di Qiu David J.Singh jinyang xi Jiong Yang Lili xi Materials Genome Institute Shanghai UniversityShanghai 200444China School of Physics and Electronic Science East China Normal UniversityShanghai 200241China Zhejiang Laboratory HangzhouZhejiang 311100China Department of Physics and Astronomy University of MissouriColumbiaMO 65211USA

The deformation potential plays an important role in electrical transport properties, but in the context of high-throughputsearches requires a consistent and readily computable reference level. Here, we design a high-throughput method forcalculating the deformation potential for semiconductors in the MatHub-3d database. The deformation potential is obtainedfrom the volume-dependent band edge (valence band maximum and conduction band minimum) variations with respect tothe reference level. In order to adapt the calculation of reference level to a high-throughput manner, the average value of thefirst valence electron energy band associated with each compound is used as the reference level. Deformation potentials for11,993 materials are calculated using the above-mentioned method. By considering the calculated deformation potentials,electronic structures, and bulk moduli, 9957 compounds with converged electrical transport properties are obtained. 332promising p-type thermoelectric materials, and 321 n-type entries are then proposed. Among them, 156 compounds arescreened to having both potentially good n- and p-type thermoelectric transport properties. The band structures and chemicalbonding information for several typical compounds are further presented to reveal favorable band and bonding features forthermoelectrics.

关键词： deformation potential transport

Clathrate structure of YB_(3)C_(3) for high-performance thermoelectrics with superior mechanical properties

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Journal of Materiomics 2024年第4期10卷 783-791页

作者： Yangfan Cui Shuai Duan xiaojun Wang Qinghang Tang jinyang xi xiaobing Liu Yongsheng Zhang xin Chen Laboratory of High Pressure Physics and Material Science(HPPMS) School of Physics and Physical EngineeringQufu Normal UniversityQufuShandong273165China Materials Genome Institute Shanghai UniversityShanghai200444China Advanced Research Institute of Multidisciplinary Science Qufu Normal UniversityQufuShandong273165China

Exploring high-performance thermoelectric materials with improved mechanical properties is important for broadening the application scope and the assembly requirement of stable *** work presents an effective strategy to discover hard thermoelectric material by inserting foreign atoms in the rigid covalent *** demonstrate this in boron-carbon clathrate VII structure,showing a promising candidate for highly efficient thermoelectric energy conversion,especially with Y atom filled in the cage,with a peak zT of 0.73 at 1,000 *** ab initio calculations indicate that YB_(3)C_(3) system has low lattice thermal conductivity of 4.5 W/(m·K)at 1,000 K due to the strong rattling of encaged Y *** strongly covalent framework provides highly degenerate band structures consisting of heavy and light electron pockets,which can maintain high carrier mobility arising from small effective mass and thus large group ***,high power factor can be achieved in YB_(3)C_(3) for both electron and hole *** addition,it exhibits well mechanical properties and a Vickers hardness of 23.7 GPa because of the strong covalent boron-carbon *** work provides a novel avenue for the search of high-performance thermoelectric materials with excellent mechanical properties,based on boron-carbon clathrate structure.

关键词： Clathrate structure Thermoelectric performance First-principles calculations Mechanical properties Thermal conductivity

Accurate and explainable machine learning for the power factors of diamond-like thermoelectric materials

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Journal of Materiomics 2022年第3期8卷 633-639页

作者： Zhe Yang Ye Sheng Cong Zhu Jianyue Ni Zhenyu Zhu jinyang xi Wu Zhang Jiong Yang Materials Genome Institute Shanghai UniversityShanghai200444China School of Computer Engineering and Science Shanghai UniversityShanghai200444China School of Mechanics and Engineering Science Shanghai UniversityShanghai200444China

The application of machine learning(ML)-based methods to the study of thermoelectric(TE)materials is *** conventional ML algorithms can achieve high prediction performance,their lack of interpretability severely obstructs researchers from extracting material-oriented insights from ML *** this work,high ML-based prediction performance was achieved with respect to TE power factors(PFs),and the results were well understood by the SHapley Additive exPlanations(SHAP),a method to identify the correlations between targets and *** designed a robust PF prediction model for diamond-like compounds via a stacking technique,and the model achieved a coefficient of determination value above 0.95 on the test *** the SHAP analysis,the PFs were negatively correlated with electronegativity and positively correlated with the descriptor“volume per atom”based on the previously reported *** domain knowledge was adopted to understand these *** work shows that ML models can achieve high accuracy while exhibiting good interpretability,making them useful for materials scientists.

关键词： Machine learning Thermoelectric materials Interpretability Power factor

Electron-phonon couplings and charge carrier transport in two-dimensional carbon materials from first-principles

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Electron-phonon couplings and charge carrier transport in tw...

Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl[1]benzothieno[3,2-b][1]benzothiophene Derivatives

中国化学会第十二届全国量子化学会议

作者： jinyang xi Dong Wang Zhigang Shuai MOE Key Laboratory of Organic Opto Electronics and Molecular Engineering Department of ChemistryTsinghua University

A key factor in determining the intrinsic carrier mobility of a material is the electron-phonon(e-ph)coupling *** deformation potential(DP)theory usually be used to describe the e-ph coupling,but only the longitudinal-acoustic phonon without dispersion is ***,due to the developed Wannier-Fourier interpolation method,computation of e-ph coupling with different phonon modes for complex solid becomes possible on fine grids in the Brillouin zone for both electron and phonon states for large *** this work,the electron-phonon couplings and charge transport properties ofα-andγ-graphynes were investigated from first-principles calculations by using the density-functional perturbation theory and Boltzmann transport *** function-based interpolation techniques were applied to obtain the ultra-densedelectron-phonon coupling matrix elements throughout the Brillouin *** demonstrated that the intrinsic electron-phonon scatterings in these two-dimensional carbon materials are dominated by low-energy longitudinal-acoustic phonon scatterings over a wide range of *** contrast,the high-frequency optical phonons play appreciable roles at high temperatures,due to the significant coupling strength and increasing excitations of optical *** electron mobilities ofα-andγ-graphynes are predicted to be04 cm2V-1s-1at room temperature.

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Search for Organic Thermoelectric Materials with High Mobili...

Intrinsic Charge Transport in Stanene:Role of Buckling and Electron-Phonon Coupling

中国化学会第十二届全国量子化学会议

作者： Wen Shi Jianming Chen jinyang xi Dong Wang Zhigang Shuai MOE Key Laboratory of Organic Opto Electronics and Molecular Engineering Department of ChemistryTsinghua University Key Laboratory of Organic Solids Beijing National Laboratory for Molecular Science (BNLMS)Institute of ChemistryChinese Academy of Sciences

Control of doping is crucial for enhancing the thermoelectric(TE)efficiency of a ***,doping of organic semiconductors often reduces their mobilities,making it challenging to optimize the TE *** on this problem,we propose a simple model to quantitatively obtain the optimal doping level and the peak value of TE figure of merit,z T,from the intrinsic carrier mobility,the lattice thermal conductivity and the effective density of *** model shows that the high intrinsic mobility and low lattice thermal conductivity are needed to achieve the low optimal doping level and high maximum z *** demonstrate how our model works,we investigate from first-principles TE properties of a novel class of excellent hole transport organic materials,2,7-dialkyl[1]benzothieno[3,2-b][1]benzothiophene derivatives(Cn-BTBTs).The first-principles calculations show that the BTBTs indeed exhibit high hole mobilities,extremely low thermal conductivities(.2 W m-1 K-1)and large Seebeck coefficients(.3 m V K-1),making them ideal candidates for the TE *** estimated with the single-crystal mobility of C8-BTBT,31.3 cm2 V-1 s-1,the peak value of z T reaches 0.73 at the optimal doping level of2.2×1019 *** values are consistent with those predicted from the simple model,using the properties of undoped *** study has provided new insights that guide the search for organic TE materials and their optimization.

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Intrinsic Charge Transport in Stanene:Role of Buckling and E...